NAV

Zn(Ii)-(20-Oxo-Protoporphyrin Ix)

Identification

Generic Name
Zn(Ii)-(20-Oxo-Protoporphyrin Ix)
DrugBank Accession Number
DB02920
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 642.051
Monoisotopic: 640.166416732
Chemical Formula
C34H32N4O5Zn
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
JSVWOTJFDAXIOI-GYHFSKQYSA-N
InChI
InChI=1S/C34H32N4O5.Zn/c1-7-20-16(3)24-14-27-21(8-2)18(5)32(37-27)34(43)33-19(6)23(10-12-31(41)42)29(38-33)15-28-22(9-11-30(39)40)17(4)25(36-28)13-26(20)35-24;/h7-8,13-15,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q-4;+4/b24-14-,25-13-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+;
IUPAC Name
3-[20-(2-carboxyethyl)-9,14-diethenyl-17-hydroxy-5,10,15,19-tetramethyl-2,22,23,25-tetraaza-1-zincaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoic acid
SMILES
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4N3[Zn]35N2C1=CC1=C(C=C)C(C)=C(C=C2N3C(C(C)=C2C=C)=C4O)N51

References

General References
Not Available
PubChem Compound
131704222
PubChem Substance
46507398
PDBe Ligand
ZEM

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.519 mg/mLALOGPS
logP4.01ALOGPS
logP7.64Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.6Chemaxon
pKa (Strongest Basic)-6.5Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area114.55 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity171.75 m3·mol-1Chemaxon
Polarizability69.89 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6361
Blood Brain Barrier-0.5231
Caco-2 permeable-0.5927
P-glycoprotein substrateSubstrate0.6855
P-glycoprotein inhibitor INon-inhibitor0.6828
P-glycoprotein inhibitor IINon-inhibitor0.6956
Renal organic cation transporterNon-inhibitor0.8919
CYP450 2C9 substrateNon-substrate0.6847
CYP450 2D6 substrateNon-substrate0.8189
CYP450 3A4 substrateSubstrate0.5964
CYP450 1A2 substrateNon-inhibitor0.573
CYP450 2C9 inhibitorNon-inhibitor0.7228
CYP450 2D6 inhibitorNon-inhibitor0.7634
CYP450 2C19 inhibitorNon-inhibitor0.72
CYP450 3A4 inhibitorNon-inhibitor0.8198
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7448
Ames testNon AMES toxic0.5933
CarcinogenicityNon-carcinogens0.9379
BiodegradationNot ready biodegradable0.9877
Rat acute toxicity2.6538 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8713
hERG inhibition (predictor II)Non-inhibitor0.8977
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-0000009000-c715199851b996eca5b9
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52